(3aS,6aR)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 711476
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cn(nc1)C)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1cnn(c1)C
• InChI: InChI=1S/C17H27N5O3/c1-19-10-14(9-18-19)11-21-12-15-16(13-21)25-17(23)22(15)4-2-3-20-5-7-24-8-6-20/h9-10,15-16H,2-8,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: VPJHVFUJEJSSSC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3386285
• LogD (pH = 7.4): -0.27724567
• Log P: -0.1560793
• 摩尔折射率: 104.7794 cm^3
• 极化性: 36.335697 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.76
• LOG S: -1.4
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 6